GCMC + MD simulations in LAMMPS or GCMC in RASPA for prediction of CO2 uptake

in this project, one has to learn and implement population balance based modeling and simulate the existing computer code to predict anisotropic ZnO nanoparticle shape and size, as seen in our own experimental data. Such nanoparticles have better ability for dye degradation in wastewater treatment.

The work is mostly computational and will be together with other members in our research group.

We have developed a house-hold scale (16 litre), water purification device, based on nanoparticle-impregnated activated carbon (AC) composite, for disinfection of drinking water. It works by killing of microorganisms by metallic nanoparticles in the composite, whilst the AC part of the composite removes other organic and inorganic pollutants from water. This gives clean, drinking water, in our gravity-driven device, which does not need any electricity to flow water or kill microbes, as in a UV-lamp of a traditional filter, thereby saving energy.

Continuous monitoring of water quality parameters, like total dissolved solids, heavy metals, inorganic ions, organic pollutants etc.is an important measurement, to ascertain quality and use of a water body. This is critical for both a flowing water-stream (river, canal) or a stagnant water-pool, like a lake. To that end, in this project, one has to work with chemical reagants, which have been tested with both synthetic and field-water samples, for various species, like arsenic, fluoride, chromium, iron etc.

The project will focus on developing prototype applications for a few use cases of interest to the chemcials industry. The applications will involve use of AI / ML tools both APIs as well as running custom models on on+site hardware. Applications include image recognition for plant safety, digitalization of legacy measurements and some others involving custom LLM creation. 

This project explores methane pyrolysis as a route to produce clean hydrogen, with solid carbon as a valuable co-product. You will work on developing advanced catalysts with high activity and resistance to deactivation, along with designing and operating reactors for high-temperature conversion. The project combines catalyst development, reaction kinetics, and reactor engineering.

The concept of sustainability has emerged as a guide for the development of more efficient human-mediated industrial and agricultural processes with fewer negative externalities to the natural ecosystem. Disseminating the idea of sustainability has proven useful in motivating changes in such production processes towards conservationist practices and reduction of degradation of the natural environment. However, there is inconsistency regarding the viability of the concept of sustainability in several kinds of analyses.

Utilization of CO2 as a renewable feedstock to produce fuels/chemicals is a potential way to mitigate the effects of anthropogenic climate change. However, CO2 conversion technologies are still at a nascent stage and are limited by several technical challenges. Development of active, selective, and stable heterogeneous catalysts is key to the development of such technologies.

This project will focus on the synthesis of tailor-made catalysts for the catalytic conversion of carbon dioxide into value-added chemicals or syngas or solid carbon with/without light irradiation. 

Proteins are fundamental to biological processes, serving as the molecular machinery of life. While traditionally viewed as rigid structures with defined three-dimensional shapes, many proteins exhibit significant structural flexibility. Among these are intrinsically disordered proteins (IDPs), which lack a fixed, ordered structure and exist as dynamic ensembles of conformations. This inherent flexibility is not a limitation but a functional feature that enables IDPs to adapt their shapes for diverse interactions.

Study of adsorption behaviour of carbon dioxide on activated carbon using GCMC + MD simulations via LAMMPS